4-(5-ethyl-1,3-benzoxazol-2-yl)-3-fluoroaniline

C15H13FN2O — CID 107795668

IUPAC4-(5-ethyl-1,3-benzoxazol-2-yl)-3-fluoroaniline
SMILESCCc1ccc2oc(-c3ccc(N)cc3F)nc2c1
InChIInChI=1S/C15H13FN2O/c1-2-9-3-6-14-13(7-9)18-15(19-14)11-5-4-10(17)8-12(11)16/h3-8H,2,17H2,1H3
InChIKeyZKSWHODFLLWVHV-UHFFFAOYSA-N
MW256.28 g/mol
LogP3.78
Rot. Bonds2

About 4-(5-ethyl-1,3-benzoxazol-2-yl)-3-fluoroaniline

4-(5-ethyl-1,3-benzoxazol-2-yl)-3-fluoroaniline (PubChem CID 107795668) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-(5-ethyl-1,3-benzoxazol-2-yl)-3-fluoroaniline.

Molecular Properties

Compound Name4-(5-ethyl-1,3-benzoxazol-2-yl)-3-fluoroaniline
PubChem CID107795668
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name4-(5-ethyl-1,3-benzoxazol-2-yl)-3-fluoroaniline
SMILESCCc1ccc2oc(-c3ccc(N)cc3F)nc2c1
InChIInChI=1S/C15H13FN2O/c1-2-9-3-6-14-13(7-9)18-15(19-14)11-5-4-10(17)8-12(11)16/h3-8H,2,17H2,1H3
InChIKeyZKSWHODFLLWVHV-UHFFFAOYSA-N
XLogP3.78
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 817160
4-amino-2-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 653891
4-fluoro-3-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 54937320
3-bromo-4-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 95910780
1-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-N-methylmethanamine
CID 82357625
3-bromo-4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)aniline
CID 95910791
4-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 136658114
2-[4-(fluoromethyl)phenyl]-1,3-benzoxazol-5-amine
CID 168857392
2-(4-amino-2-methylphenyl)-6-fluoro-1,3-benzoxazol-5-amine
CID 163612509
2,6-dibromo-4-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 136658136
4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline
CID 1160387
2-(5-amino-1,3-benzoxazol-2-yl)-5-methylphenol
CID 136802404

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-1,3-benzoxazol-2-yl)-3-fluoroaniline?
The IUPAC name of 4-(5-ethyl-1,3-benzoxazol-2-yl)-3-fluoroaniline (CID 107795668) is 4-(5-ethyl-1,3-benzoxazol-2-yl)-3-fluoroaniline.
What is the SMILES notation for 4-(5-ethyl-1,3-benzoxazol-2-yl)-3-fluoroaniline?
The canonical SMILES for 4-(5-ethyl-1,3-benzoxazol-2-yl)-3-fluoroaniline is CCc1ccc2oc(-c3ccc(N)cc3F)nc2c1.
What is the InChIKey of 4-(5-ethyl-1,3-benzoxazol-2-yl)-3-fluoroaniline?
The InChIKey is ZKSWHODFLLWVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c1-2-9-3-6-14-13(7-9)18-15(19-14)11-5-4-10(17)8-12(11)16/h3-8H,2,17H2,1H3.
What are the key properties of 4-(5-ethyl-1,3-benzoxazol-2-yl)-3-fluoroaniline?
4-(5-ethyl-1,3-benzoxazol-2-yl)-3-fluoroaniline has a molecular weight of 256.28 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-1,3-benzoxazol-2-yl)-3-fluoroaniline is sourced from PubChem (CID 107795668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).